MMsINC Database Search


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MMsINC code: MMs03417588

Type: Neutral
Formula: C₂₄H₂₈N₂O₂

SMILES:

OC1C(N(CC=C)C(=O)N(CC=C)C1Cc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C24H28N2O2/c1-3-15-25-21(17-19-11-7-5-8-12-19)23(27)22(26(16-4-2)24(25)28)18-20-13-9-6-10-14-20/h3-14,21-23,27H,1-2,15-18H2/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7874 kcal/mol

Physical Properties
Molecular Weight: 376.5 g/mol	logS: -3.98985	SlogP: 3.67944	Reactive groups: 0

Topological Properties
Globularity: 0.268592	Sterimol/B1: 2.20092	Sterimol/B2: 2.54854	Sterimol/B3: 7.67699
Sterimol/B4: 10.1079	Sterimol/L: 14.7349

Surface and Volume Properties
Accessible surface: 645.012	Positive charged surface: 378.616	Negative charged surface: 266.396	Volume: 392.125
Hydrophobic surface: 505.18	Hydrophilic surface: 139.832

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.